First-Principles Study on the Magnetoelectric and Optical Properties of Novel Magnetic Semiconductor Li(Mg, Cr)P With Decoupled Spin and Charge Doping
The electronic structures, magnetic and optical properties of Li1±y(Mg1−xCrx) P (x, y = 0.125) are calculated by using the first principles method based on density functional theory. We find that the incorporation of Cr causes the strong hybridization between Li-2s, P-2p, and Cr-3d orbitals, resulti...
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| Format: | Article |
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Frontiers Media S.A.
2020-10-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/article/10.3389/fchem.2020.594411/full |
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| author | Ting Chen Nan Wu Yue Li Yuting Cui Shoubing Ding Zhimin Wu |
| author_facet | Ting Chen Nan Wu Yue Li Yuting Cui Shoubing Ding Zhimin Wu |
| author_sort | Ting Chen |
| collection | DOAJ |
| description | The electronic structures, magnetic and optical properties of Li1±y(Mg1−xCrx) P (x, y = 0.125) are calculated by using the first principles method based on density functional theory. We find that the incorporation of Cr causes the strong hybridization between Li-2s, P-2p, and Cr-3d orbitals, resulting in a spin-polarized impurity band and forming stronger Cr-P polar covalent bonds. Li(Mg0.875Cr0.125)P becomes half-metallic ferromagnetism. The properties of the doped systems can be regulated by Li off-stoichiometry. When Li is deficient, the narrower impurity band and stronger p-d orbital hybridization enhance the half-metallicity. While the half-metallicity disappears, the band gap becomes wider, and the conductivity decreases for Li excess system, but its magnetic moments increase. Comparing optical properties show that the imaginary part of dielectric and complex refractive index function and optical absorption spectrum all have a new peak in the low energy region after Cr doping, and the new peaks are significantly enhanced when Li is deficient. The absorption range of low frequency electromagnetic wave is enlarged, and the energy loss functions show obvious red-shift effect for the doped systems. The results indicate that the properties of Li(Mg,Cr)P can be controlled by Cr doping and Li off-stoichiometry independently, which will benefit potential spintronics applications. |
| first_indexed | 2024-12-12T04:37:03Z |
| format | Article |
| id | doaj.art-8c3960867370442789f60feae144dd73 |
| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-12-12T04:37:03Z |
| publishDate | 2020-10-01 |
| publisher | Frontiers Media S.A. |
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| series | Frontiers in Chemistry |
| spelling | doaj.art-8c3960867370442789f60feae144dd732022-12-22T00:37:56ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462020-10-01810.3389/fchem.2020.594411594411First-Principles Study on the Magnetoelectric and Optical Properties of Novel Magnetic Semiconductor Li(Mg, Cr)P With Decoupled Spin and Charge DopingTing ChenNan WuYue LiYuting CuiShoubing DingZhimin WuThe electronic structures, magnetic and optical properties of Li1±y(Mg1−xCrx) P (x, y = 0.125) are calculated by using the first principles method based on density functional theory. We find that the incorporation of Cr causes the strong hybridization between Li-2s, P-2p, and Cr-3d orbitals, resulting in a spin-polarized impurity band and forming stronger Cr-P polar covalent bonds. Li(Mg0.875Cr0.125)P becomes half-metallic ferromagnetism. The properties of the doped systems can be regulated by Li off-stoichiometry. When Li is deficient, the narrower impurity band and stronger p-d orbital hybridization enhance the half-metallicity. While the half-metallicity disappears, the band gap becomes wider, and the conductivity decreases for Li excess system, but its magnetic moments increase. Comparing optical properties show that the imaginary part of dielectric and complex refractive index function and optical absorption spectrum all have a new peak in the low energy region after Cr doping, and the new peaks are significantly enhanced when Li is deficient. The absorption range of low frequency electromagnetic wave is enlarged, and the energy loss functions show obvious red-shift effect for the doped systems. The results indicate that the properties of Li(Mg,Cr)P can be controlled by Cr doping and Li off-stoichiometry independently, which will benefit potential spintronics applications.https://www.frontiersin.org/article/10.3389/fchem.2020.594411/fullCr doped LiMgPelectronic structureferromagnetismoptical propertiesfirst-principles calculations31.15.A- |
| spellingShingle | Ting Chen Nan Wu Yue Li Yuting Cui Shoubing Ding Zhimin Wu First-Principles Study on the Magnetoelectric and Optical Properties of Novel Magnetic Semiconductor Li(Mg, Cr)P With Decoupled Spin and Charge Doping Frontiers in Chemistry Cr doped LiMgP electronic structure ferromagnetism optical properties first-principles calculations 31.15.A- |
| title | First-Principles Study on the Magnetoelectric and Optical Properties of Novel Magnetic Semiconductor Li(Mg, Cr)P With Decoupled Spin and Charge Doping |
| title_full | First-Principles Study on the Magnetoelectric and Optical Properties of Novel Magnetic Semiconductor Li(Mg, Cr)P With Decoupled Spin and Charge Doping |
| title_fullStr | First-Principles Study on the Magnetoelectric and Optical Properties of Novel Magnetic Semiconductor Li(Mg, Cr)P With Decoupled Spin and Charge Doping |
| title_full_unstemmed | First-Principles Study on the Magnetoelectric and Optical Properties of Novel Magnetic Semiconductor Li(Mg, Cr)P With Decoupled Spin and Charge Doping |
| title_short | First-Principles Study on the Magnetoelectric and Optical Properties of Novel Magnetic Semiconductor Li(Mg, Cr)P With Decoupled Spin and Charge Doping |
| title_sort | first principles study on the magnetoelectric and optical properties of novel magnetic semiconductor li mg cr p with decoupled spin and charge doping |
| topic | Cr doped LiMgP electronic structure ferromagnetism optical properties first-principles calculations 31.15.A- |
| url | https://www.frontiersin.org/article/10.3389/fchem.2020.594411/full |
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